Information card for entry 4102605

Structure parameters

• Chemical name: 1,4-Diacetoxy-8,9-dibromo-5,12-dihydro-5,12-methanotetracene
• Formula: C23 H16 Br2 O4
• Calculated formula: C23 H16 Br2 O4
• SMILES: Brc1cc2cc3[C@@H]4C[C@H](c3cc2cc1Br)c1c(OC(=O)C)ccc(OC(=O)C)c41
• Title of publication: Intramolecular Electronic Interactions between Nonconjugated Arene and Quinone Chromophores
• Authors of publication: Georg Jansen; Björn Kahlert; Frank-Gerrit Klärner; Roland Boese; Dieter Bläser
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 8581 - 8592
• a: 20.708 ± 0.01 Å
• b: 7.698 ± 0.004 Å
• c: 25.356 ± 0.012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4042 ± 3 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1178
• Residual factor for significantly intense reflections: 0.0376
• Weighted residual factors for significantly intense reflections: 0.0758
• Weighted residual factors for all reflections included in the refinement: 0.1008
• Goodness-of-fit parameter for all reflections included in the refinement: 0.992
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No